About 2-tert-butyl-6-[[2-(4-dibenzofuran-4-yl-6-fluoro-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol
2-tert-butyl-6-[[2-(4-dibenzofuran-4-yl-6-fluoro-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol (PubChem CID 138712229) has the molecular formula C36H26FIN2O2S
and a molecular weight of 696.59 g/mol. Its IUPAC name is 2-tert-butyl-6-[[2-(4-dibenzofuran-4-yl-6-fluoro-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol.
Molecular Properties
| Compound Name | 2-tert-butyl-6-[[2-(4-dibenzofuran-4-yl-6-fluoro-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol |
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| PubChem CID | 138712229 |
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| Molecular Formula | C36H26FIN2O2S |
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| Molecular Weight | 696.59 g/mol |
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| Exact Mass | 696.07 |
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| IUPAC Name | 2-tert-butyl-6-[[2-(4-dibenzofuran-4-yl-6-fluoro-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol |
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| SMILES | CC(C)(C)c1cc(I)cc(/C=N\c2ccccc2-c2nc3c(-c4cccc5c4oc4ccccc45)cc(F)cc3s2)c1O |
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| InChI | InChI=1S/C36H26FIN2O2S/c1-36(2,3)28-18-22(38)15-20(33(28)41)19-39-29-13-6-4-10-26(29)35-40-32-27(16-21(37)17-31(32)43-35)25-12-8-11-24-23-9-5-7-14-30(23)42-34(24)25/h4-19,41H,1-3H3/b39-19- |
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| InChIKey | RFCGQFUQRDKINT-UUSDDZCZSA-N |
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| XLogP | 11.03 |
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| TPSA | 58.62 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 696.59 |
| LogP ≤ 5 | 11.03 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-tert-butyl-6-[[2-(4-dibenzofuran-4-yl-6-fluoro-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol?
The IUPAC name of 2-tert-butyl-6-[[2-(4-dibenzofuran-4-yl-6-fluoro-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol (CID 138712229) is 2-tert-butyl-6-[[2-(4-dibenzofuran-4-yl-6-fluoro-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol.
What is the SMILES notation for 2-tert-butyl-6-[[2-(4-dibenzofuran-4-yl-6-fluoro-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol?
The canonical SMILES for 2-tert-butyl-6-[[2-(4-dibenzofuran-4-yl-6-fluoro-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol is CC(C)(C)c1cc(I)cc(/C=N\c2ccccc2-c2nc3c(-c4cccc5c4oc4ccccc45)cc(F)cc3s2)c1O.
What is the InChIKey of 2-tert-butyl-6-[[2-(4-dibenzofuran-4-yl-6-fluoro-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol?
The InChIKey is RFCGQFUQRDKINT-UUSDDZCZSA-N. The full InChI is InChI=1S/C36H26FIN2O2S/c1-36(2,3)28-18-22(38)15-20(33(28)41)19-39-29-13-6-4-10-26(29)35-40-32-27(16-21(37)17-31(32)43-35)25-12-8-11-24-23-9-5-7-14-30(23)42-34(24)25/h4-19,41H,1-3H3/b39-19-.
What are the key properties of 2-tert-butyl-6-[[2-(4-dibenzofuran-4-yl-6-fluoro-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol?
2-tert-butyl-6-[[2-(4-dibenzofuran-4-yl-6-fluoro-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol has a molecular weight of 696.59 g/mol, XLogP of 11.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[2-(4-dibenzofuran-4-yl-6-fluoro-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol is sourced from PubChem (CID 138712229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).